3D-Bioinfo Community Implementation study

This implementation study aims at create infrastructure to chart the experimentally sampled conformational diversity of native proteins by exploiting data from the PDB, augmented with results of state-of-the-art computational tools. By integrating resources/tools, workflows are developed to

1. Compare and cluster different conformations adopted by homologs of the same protein
2. Identify protein regions with different flexibility properties.

Pipelines are created to characterise conformational ensembles in terms of

1. The types of motions described (thermal fluctuations; collective motions)
2. Their functional relevance, using sequence information and functional annotations.

These data is integrated into the PDBe Knowledge Base and presented in the aggregated views (PDBe is an ELIXIR-Core-Data-Resource), which are freely available to the scientific community. Applications of these new capabilities is explored in a joint gap analysis with the IDP and Proteomics Communities, including joint meetings, to identify future implementations that best serve ELIXIR goals.